REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2hvj_1_A DATA FIRST_RESID 2 DATA SEQUENCE VQLQQPGAEL VKPGASVKLS cKASGYTFTS DWIHWVKQRP GHGLEWIGEI DATA SEQUENCE IPSYGRANYN EKIQKKATLT ADKSSSTAFM QLSSLTSEDS AVYYcARERG DATA SEQUENCE DGYFAVWGAG TTVTVSSAKT TPPSVYPLAP GSAAQTNSMV TLGcLVKGYF DATA SEQUENCE PEPVTVTWNS GSLSSGVHTF PAVLQSDLYT LSSSVTVPSS SWPSETVTcN DATA SEQUENCE VAHPASSTKV DKKIVPRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.094 176.094 0.000 0.000 1.182 2 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 2 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 3 Q N -0.190 119.608 119.800 -0.005 0.000 2.500 3 Q HA -0.329 4.011 4.340 0.000 0.000 0.411 3 Q C 0.982 176.966 176.000 -0.026 0.000 1.570 3 Q CA 4.239 60.037 55.803 -0.009 0.000 0.901 3 Q CB -1.355 27.394 28.738 0.017 0.000 1.374 3 Q HN 2.155 nan 8.270 nan 0.000 0.973 4 L N 0.480 121.692 121.223 -0.018 0.000 2.287 4 L HA 0.751 5.091 4.340 0.000 0.000 0.287 4 L C 0.337 177.194 176.870 -0.021 0.000 1.022 4 L CA -0.083 54.731 54.840 -0.043 0.000 0.814 4 L CB 1.230 43.247 42.059 -0.070 0.000 1.217 4 L HN 0.710 nan 8.230 nan 0.000 0.420 5 Q N 2.519 122.299 119.800 -0.034 0.000 2.372 5 Q HA 0.584 4.924 4.340 0.000 0.000 0.259 5 Q C -1.002 174.988 176.000 -0.016 0.000 0.993 5 Q CA -0.178 55.614 55.803 -0.018 0.000 0.854 5 Q CB 1.566 30.290 28.738 -0.023 0.000 1.231 5 Q HN 0.884 nan 8.270 nan 0.000 0.462 6 Q N 2.713 122.516 119.800 0.005 0.000 2.365 6 Q HA 0.475 4.815 4.340 0.000 0.000 0.269 6 Q C -2.406 173.605 176.000 0.018 0.000 1.061 6 Q CA -2.218 53.600 55.803 0.024 0.000 0.816 6 Q CB 1.849 30.616 28.738 0.048 0.000 1.325 6 Q HN 0.368 nan 8.270 nan 0.000 0.446 7 P HA -0.010 nan 4.420 nan 0.000 0.268 7 P C 0.616 177.908 177.300 -0.013 0.000 1.205 7 P CA 0.136 63.237 63.100 0.001 0.000 0.771 7 P CB 0.677 32.380 31.700 0.006 0.000 0.858 8 G N 1.747 110.524 108.800 -0.039 0.000 2.440 8 G HA2 0.095 4.055 3.960 0.000 0.000 0.218 8 G HA3 0.095 4.055 3.960 0.000 0.000 0.218 8 G C 0.387 175.237 174.900 -0.082 0.000 1.154 8 G CA 1.077 46.138 45.100 -0.065 0.000 0.767 8 G HN 0.807 nan 8.290 nan 0.000 0.552 9 A N -1.678 121.091 122.820 -0.084 0.000 2.599 9 A HA 0.726 5.046 4.320 0.000 0.000 0.290 9 A C -1.691 175.856 177.584 -0.061 0.000 1.101 9 A CA -0.635 51.348 52.037 -0.090 0.000 0.674 9 A CB 1.478 20.383 19.000 -0.157 0.000 1.277 9 A HN 0.007 nan 8.150 nan 0.000 0.419 10 E N 0.242 120.411 120.200 -0.051 0.000 2.311 10 E HA 0.388 4.738 4.350 0.000 0.000 0.281 10 E C -1.940 174.646 176.600 -0.023 0.000 0.905 10 E CA -0.555 55.827 56.400 -0.031 0.000 0.778 10 E CB 2.080 31.762 29.700 -0.030 0.000 1.240 10 E HN 0.533 nan 8.360 nan 0.000 0.410 11 L N 2.833 124.055 121.223 -0.000 0.000 2.307 11 L HA 0.563 4.903 4.340 0.000 0.000 0.282 11 L C -1.074 175.824 176.870 0.046 0.000 1.051 11 L CA -0.636 54.225 54.840 0.034 0.000 0.804 11 L CB 1.523 43.633 42.059 0.084 0.000 1.197 11 L HN 0.311 nan 8.230 nan 0.000 0.431 12 V N 4.663 124.614 119.914 0.060 0.000 2.733 12 V HA 0.442 4.562 4.120 0.000 0.000 0.306 12 V C -0.369 175.765 176.094 0.066 0.000 1.084 12 V CA -1.066 61.262 62.300 0.046 0.000 0.905 12 V CB 2.062 33.896 31.823 0.018 0.000 1.010 12 V HN 0.683 nan 8.190 nan 0.000 0.424 13 K N 4.045 124.476 120.400 0.052 0.000 2.185 13 K HA 0.430 4.750 4.320 0.000 0.000 0.271 13 K C -2.593 174.029 176.600 0.037 0.000 1.013 13 K CA -1.563 54.755 56.287 0.052 0.000 0.943 13 K CB 0.847 33.370 32.500 0.039 0.000 0.998 13 K HN 0.357 nan 8.250 nan 0.000 0.468 14 P HA -0.132 nan 4.420 nan 0.000 0.265 14 P C 0.694 178.004 177.300 0.016 0.000 1.187 14 P CA 1.116 64.233 63.100 0.029 0.000 0.766 14 P CB 0.494 32.211 31.700 0.029 0.000 0.820 15 G N 1.271 110.077 108.800 0.009 0.000 2.347 15 G HA2 -0.275 3.685 3.960 0.000 0.000 0.247 15 G HA3 -0.275 3.685 3.960 0.000 0.000 0.247 15 G C 0.642 175.538 174.900 -0.006 0.000 1.037 15 G CA 0.237 45.337 45.100 0.000 0.000 0.622 15 G HN 0.856 nan 8.290 nan 0.000 0.521 16 A N -0.086 122.732 122.820 -0.003 0.000 2.281 16 A HA 0.782 5.103 4.320 0.000 0.000 0.271 16 A C 0.866 178.436 177.584 -0.023 0.000 1.196 16 A CA 1.334 53.365 52.037 -0.010 0.000 0.807 16 A CB 0.386 19.386 19.000 -0.001 0.000 1.138 16 A HN 2.191 nan 8.150 nan 0.000 0.506 17 S N -1.834 113.847 115.700 -0.033 0.000 2.536 17 S HA 0.587 5.057 4.470 0.000 0.000 0.271 17 S C -0.968 173.596 174.600 -0.060 0.000 1.134 17 S CA -0.326 57.842 58.200 -0.053 0.000 0.897 17 S CB 1.044 64.208 63.200 -0.060 0.000 1.094 17 S HN 1.800 nan 8.310 nan 0.000 0.473 18 V N 1.737 121.600 119.914 -0.085 0.000 2.960 18 V HA 0.786 4.906 4.120 0.000 0.000 0.315 18 V C -1.095 174.931 176.094 -0.114 0.000 1.087 18 V CA -0.929 61.319 62.300 -0.085 0.000 0.982 18 V CB 2.076 33.848 31.823 -0.086 0.000 1.039 18 V HN 1.094 nan 8.190 nan 0.000 0.437 19 K N 5.049 125.400 120.400 -0.082 0.000 2.507 19 K HA 0.560 4.880 4.320 0.000 0.000 0.253 19 K C -1.193 175.386 176.600 -0.036 0.000 0.969 19 K CA -0.566 55.679 56.287 -0.070 0.000 0.908 19 K CB 0.980 33.467 32.500 -0.021 0.000 1.127 19 K HN 0.704 nan 8.250 nan 0.000 0.437 20 L N 2.566 123.709 121.223 -0.133 0.000 2.418 20 L HA 0.397 4.737 4.340 0.000 0.000 0.265 20 L C 0.401 177.275 176.870 0.007 0.000 1.143 20 L CA -0.615 54.176 54.840 -0.082 0.000 0.809 20 L CB 1.385 43.339 42.059 -0.175 0.000 1.124 20 L HN 0.697 nan 8.230 nan 0.000 0.456 21 S N 0.226 115.974 115.700 0.081 0.000 2.600 21 S HA 0.625 5.095 4.470 0.000 0.000 0.300 21 S C -0.868 173.777 174.600 0.076 0.000 1.087 21 S CA -0.821 57.346 58.200 -0.055 0.000 0.965 21 S CB 2.024 65.151 63.200 -0.122 0.000 1.089 21 S HN 0.742 nan 8.310 nan 0.000 0.496 22 c N 2.585 121.140 118.600 -0.075 0.000 2.781 22 c HA 0.623 5.193 4.570 0.000 0.000 0.348 22 c C -0.711 173.286 174.090 -0.155 0.000 1.051 22 c CA -0.507 55.770 56.329 -0.087 0.000 1.347 22 c CB -0.231 42.176 42.510 -0.172 0.000 1.846 22 c HN 1.096 nan 8.230 nan 0.000 0.473 23 K N 4.671 125.001 120.400 -0.116 0.000 2.234 23 K HA 0.745 5.065 4.320 0.000 0.000 0.277 23 K C 0.098 176.651 176.600 -0.077 0.000 1.038 23 K CA -0.024 56.204 56.287 -0.098 0.000 0.888 23 K CB 1.187 33.648 32.500 -0.066 0.000 1.091 23 K HN 0.844 nan 8.250 nan 0.000 0.467 24 A N 2.850 125.624 122.820 -0.075 0.000 2.261 24 A HA 0.795 5.115 4.320 0.000 0.000 0.323 24 A C -0.952 176.596 177.584 -0.059 0.000 1.107 24 A CA -0.586 51.411 52.037 -0.066 0.000 0.883 24 A CB 1.129 20.087 19.000 -0.070 0.000 1.251 24 A HN 0.790 nan 8.150 nan 0.000 0.502 25 S N -1.908 113.755 115.700 -0.062 0.000 2.615 25 S HA 0.782 5.252 4.470 0.000 0.000 0.268 25 S C -0.080 174.466 174.600 -0.091 0.000 1.146 25 S CA -0.071 58.086 58.200 -0.073 0.000 0.818 25 S CB 0.846 64.008 63.200 -0.064 0.000 1.111 25 S HN 2.723 nan 8.310 nan 0.000 0.465 26 G N 0.085 108.807 108.800 -0.131 0.000 2.582 26 G HA2 -0.078 3.882 3.960 0.000 0.000 0.222 26 G HA3 -0.078 3.882 3.960 0.000 0.000 0.222 26 G C -1.096 173.674 174.900 -0.215 0.000 1.311 26 G CA -0.895 44.090 45.100 -0.192 0.000 0.915 26 G HN 0.861 nan 8.290 nan 0.000 0.528 27 Y N 2.058 122.246 120.300 -0.187 0.000 2.815 27 Y HA 0.318 4.868 4.550 0.000 0.000 0.346 27 Y C 1.578 177.126 175.900 -0.585 0.000 1.267 27 Y CA 1.046 58.919 58.100 -0.379 0.000 1.604 27 Y CB 0.245 38.502 38.460 -0.339 0.000 1.218 27 Y HN 0.701 nan 8.280 nan 0.000 0.527 28 T N 1.681 115.973 114.554 -0.438 0.000 2.824 28 T HA 0.691 5.041 4.350 0.000 0.000 0.282 28 T C -0.716 173.699 174.700 -0.475 0.000 0.993 28 T CA -0.816 61.043 62.100 -0.402 0.000 0.967 28 T CB 1.012 69.782 68.868 -0.164 0.000 0.960 28 T HN 0.215 nan 8.240 nan 0.000 0.441 29 F N 0.417 120.393 119.950 0.043 0.000 2.613 29 F HA 0.646 5.173 4.527 0.000 0.000 0.342 29 F C 1.953 177.751 175.800 -0.003 0.000 1.066 29 F CA -1.561 56.452 58.000 0.022 0.000 1.002 29 F CB 1.219 40.228 39.000 0.015 0.000 1.319 29 F HN 0.619 nan 8.300 nan 0.000 0.495 30 T N -1.178 113.504 114.554 0.214 0.000 3.043 30 T HA -0.069 4.281 4.350 0.000 0.000 0.263 30 T C 1.594 176.314 174.700 0.034 0.000 1.094 30 T CA 1.435 63.585 62.100 0.082 0.000 1.127 30 T CB -0.414 68.493 68.868 0.065 0.000 0.905 30 T HN 0.523 nan 8.240 nan 0.000 0.490 31 S N 0.482 116.239 115.700 0.095 0.000 2.650 31 S HA 0.131 4.601 4.470 0.000 0.000 0.219 31 S C 0.097 174.772 174.600 0.125 0.000 0.960 31 S CA -0.504 57.749 58.200 0.089 0.000 0.925 31 S CB -0.237 63.020 63.200 0.096 0.000 0.775 31 S HN 0.347 nan 8.310 nan 0.000 0.525 32 D N 1.707 122.152 120.400 0.076 0.000 2.350 32 D HA 0.280 4.920 4.640 0.000 0.000 0.249 32 D C -0.997 175.264 176.300 -0.065 0.000 1.119 32 D CA 0.154 54.212 54.000 0.097 0.000 0.886 32 D CB 0.547 41.394 40.800 0.078 0.000 1.195 32 D HN 0.417 nan 8.370 nan 0.000 0.437 33 W N 2.092 123.416 121.300 0.040 0.000 2.632 33 W HA 0.401 5.061 4.660 0.000 0.000 0.328 33 W C -0.248 176.264 176.519 -0.011 0.000 1.044 33 W CA -0.725 56.614 57.345 -0.009 0.000 1.225 33 W CB 1.113 30.560 29.460 -0.021 0.000 1.396 33 W HN 0.065 nan 8.180 nan 0.000 0.499 34 I N 4.191 124.812 120.570 0.086 0.000 2.354 34 I HA 0.248 4.418 4.170 0.000 0.000 0.292 34 I C 0.197 176.264 176.117 -0.083 0.000 0.989 34 I CA -0.969 60.332 61.300 0.002 0.000 1.188 34 I CB 0.671 38.645 38.000 -0.043 0.000 1.342 34 I HN 0.446 nan 8.210 nan 0.000 0.457 35 H N 4.294 123.306 119.070 -0.096 0.000 2.573 35 H HA 0.357 4.913 4.556 0.000 0.000 0.351 35 H C -1.357 173.705 175.328 -0.443 0.000 1.163 35 H CA -0.408 55.588 56.048 -0.086 0.000 1.205 35 H CB 2.095 31.870 29.762 0.022 0.000 1.605 35 H HN 0.474 nan 8.280 nan 0.000 0.525 36 W N 1.151 122.397 121.300 -0.090 0.000 2.656 36 W HA 0.460 5.120 4.660 0.000 0.000 0.327 36 W C -0.896 175.564 176.519 -0.098 0.000 1.041 36 W CA -0.482 56.818 57.345 -0.075 0.000 1.229 36 W CB 1.611 31.036 29.460 -0.059 0.000 1.397 36 W HN 0.143 nan 8.180 nan 0.000 0.479 37 V N 3.256 123.302 119.914 0.220 0.000 2.656 37 V HA 0.416 4.536 4.120 0.000 0.000 0.307 37 V C -0.377 175.866 176.094 0.248 0.000 1.051 37 V CA -1.586 60.848 62.300 0.224 0.000 0.893 37 V CB 1.762 33.754 31.823 0.281 0.000 0.999 37 V HN 0.412 nan 8.190 nan 0.000 0.426 38 K N 3.737 124.212 120.400 0.125 0.000 2.213 38 K HA 0.566 4.886 4.320 0.000 0.000 0.270 38 K C -0.664 175.902 176.600 -0.057 0.000 1.002 38 K CA -0.483 55.727 56.287 -0.127 0.000 0.868 38 K CB 1.266 33.683 32.500 -0.139 0.000 1.093 38 K HN 0.772 nan 8.250 nan 0.000 0.454 39 Q N 4.878 124.599 119.800 -0.132 0.000 2.347 39 Q HA 0.238 4.578 4.340 0.000 0.000 0.265 39 Q C -1.167 174.799 176.000 -0.056 0.000 1.024 39 Q CA -0.711 55.087 55.803 -0.007 0.000 0.731 39 Q CB 1.056 29.870 28.738 0.126 0.000 1.245 39 Q HN 0.545 nan 8.270 nan 0.000 0.472 40 R N 4.265 124.771 120.500 0.009 0.000 2.438 40 R HA 0.278 4.618 4.340 0.000 0.000 0.287 40 R C -2.150 174.222 176.300 0.119 0.000 1.077 40 R CA -1.690 54.442 56.100 0.053 0.000 1.034 40 R CB 0.323 30.678 30.300 0.092 0.000 0.993 40 R HN 0.526 nan 8.270 nan 0.000 0.459 41 P HA -0.193 nan 4.420 nan 0.000 0.259 41 P C 0.644 177.939 177.300 -0.009 0.000 1.163 41 P CA 1.231 64.355 63.100 0.040 0.000 0.760 41 P CB 0.433 32.159 31.700 0.043 0.000 0.762 42 G N 1.793 110.549 108.800 -0.074 0.000 2.267 42 G HA2 -0.213 3.747 3.960 0.000 0.000 0.257 42 G HA3 -0.213 3.747 3.960 0.000 0.000 0.257 42 G C 0.435 175.131 174.900 -0.340 0.000 0.998 42 G CA 0.052 45.024 45.100 -0.212 0.000 0.620 42 G HN 0.715 nan 8.290 nan 0.000 0.529 43 H N 0.473 119.553 119.070 0.017 0.000 2.760 43 H HA 0.603 5.159 4.556 0.000 0.000 0.301 43 H C 1.245 176.587 175.328 0.023 0.000 1.498 43 H CA 0.132 56.192 56.048 0.020 0.000 1.525 43 H CB 0.588 30.363 29.762 0.021 0.000 1.771 43 H HN 0.372 nan 8.280 nan 0.000 0.827 44 G N -0.301 108.612 108.800 0.187 0.000 2.510 44 G HA2 0.431 4.391 3.960 0.000 0.000 0.280 44 G HA3 0.431 4.391 3.960 0.000 0.000 0.280 44 G C -0.467 174.505 174.900 0.119 0.000 1.386 44 G CA -0.678 44.492 45.100 0.116 0.000 1.047 44 G HN 0.335 nan 8.290 nan 0.000 0.527 45 L N 0.024 121.318 121.223 0.117 0.000 2.292 45 L HA 0.441 4.781 4.340 0.000 0.000 0.284 45 L C 0.149 177.127 176.870 0.179 0.000 1.065 45 L CA -0.280 54.653 54.840 0.155 0.000 0.806 45 L CB 1.467 43.626 42.059 0.168 0.000 1.175 45 L HN 0.541 nan 8.230 nan 0.000 0.431 46 E N 2.732 123.042 120.200 0.184 0.000 2.185 46 E HA 0.133 4.483 4.350 0.000 0.000 0.261 46 E C -1.455 175.303 176.600 0.264 0.000 0.879 46 E CA -0.822 55.700 56.400 0.205 0.000 0.756 46 E CB 1.148 30.929 29.700 0.136 0.000 1.152 46 E HN 0.501 nan 8.360 nan 0.000 0.416 47 W N 6.989 128.378 121.300 0.147 0.000 2.368 47 W HA 0.178 4.838 4.660 0.000 0.000 0.316 47 W C -0.070 176.563 176.519 0.190 0.000 1.375 47 W CA -0.030 57.415 57.345 0.168 0.000 1.261 47 W CB 0.402 29.969 29.460 0.177 0.000 1.298 47 W HN 0.670 nan 8.180 nan 0.000 0.539 48 I N 4.730 125.029 120.570 -0.452 0.000 2.364 48 I HA 0.312 4.482 4.170 0.000 0.000 0.241 48 I C 1.521 177.127 176.117 -0.852 0.000 1.082 48 I CA 0.969 62.037 61.300 -0.387 0.000 1.401 48 I CB -0.549 37.411 38.000 -0.066 0.000 1.126 48 I HN 0.542 nan 8.210 nan 0.000 0.429 49 G N 0.384 108.450 108.800 -1.224 0.000 2.430 49 G HA2 0.471 4.431 3.960 0.000 0.000 0.300 49 G HA3 0.471 4.431 3.960 0.000 0.000 0.300 49 G C -1.898 172.721 174.900 -0.467 0.000 1.330 49 G CA -0.503 43.957 45.100 -1.067 0.000 0.813 49 G HN 0.226 nan 8.290 nan 0.000 0.487 50 E N -1.543 118.568 120.200 -0.148 0.000 2.413 50 E HA 0.756 5.106 4.350 0.000 0.000 0.277 50 E C -1.874 174.777 176.600 0.086 0.000 0.958 50 E CA -1.001 55.415 56.400 0.026 0.000 0.779 50 E CB 2.887 32.663 29.700 0.126 0.000 1.278 50 E HN 0.741 nan 8.360 nan 0.000 0.456 51 I N 1.404 122.056 120.570 0.136 0.000 2.722 51 I HA 0.405 4.575 4.170 0.000 0.000 0.295 51 I C -1.812 174.217 176.117 -0.147 0.000 1.161 51 I CA -1.140 60.193 61.300 0.054 0.000 1.032 51 I CB 2.095 40.126 38.000 0.052 0.000 1.244 51 I HN 0.696 nan 8.210 nan 0.000 0.421 52 I N 10.082 130.370 120.570 -0.470 0.000 2.337 52 I HA 0.544 4.714 4.170 0.000 0.000 0.285 52 I C -2.098 173.815 176.117 -0.340 0.000 1.041 52 I CA -2.408 58.367 61.300 -0.874 0.000 1.199 52 I CB 1.187 38.294 38.000 -1.488 0.000 1.370 52 I HN 0.446 nan 8.210 nan 0.000 0.470 53 P HA -0.175 nan 4.420 nan 0.000 0.214 53 P C 1.116 178.380 177.300 -0.059 0.000 1.163 53 P CA 1.611 64.658 63.100 -0.088 0.000 0.889 53 P CB -0.014 31.649 31.700 -0.062 0.000 0.790 54 S N -3.273 112.386 115.700 -0.069 0.000 2.954 54 S HA -0.048 4.422 4.470 0.000 0.000 0.234 54 S C 0.788 175.427 174.600 0.066 0.000 0.978 54 S CA 0.249 58.442 58.200 -0.012 0.000 1.045 54 S CB -1.358 61.837 63.200 -0.008 0.000 0.807 54 S HN 0.246 nan 8.310 nan 0.000 0.508 55 Y N -0.758 119.470 120.300 -0.120 0.000 2.664 55 Y HA 0.304 4.854 4.550 0.000 0.000 0.312 55 Y C 1.369 177.223 175.900 -0.078 0.000 0.914 55 Y CA 0.358 58.400 58.100 -0.096 0.000 0.967 55 Y CB -0.039 38.348 38.460 -0.122 0.000 1.431 55 Y HN 0.365 nan 8.280 nan 0.000 0.578 56 G N 1.894 110.710 108.800 0.027 0.000 2.162 56 G HA2 -0.344 3.616 3.960 0.000 0.000 0.260 56 G HA3 -0.344 3.616 3.960 0.000 0.000 0.260 56 G C 0.101 175.047 174.900 0.076 0.000 0.976 56 G CA 0.364 45.471 45.100 0.012 0.000 0.655 56 G HN 0.382 nan 8.290 nan 0.000 0.533 57 R N 0.896 121.493 120.500 0.163 0.000 2.389 57 R HA 0.713 5.053 4.340 0.000 0.000 0.295 57 R C 0.168 176.534 176.300 0.110 0.000 1.075 57 R CA 0.430 56.639 56.100 0.181 0.000 1.005 57 R CB 0.514 30.958 30.300 0.240 0.000 0.987 57 R HN 1.059 nan 8.270 nan 0.000 0.452 58 A N 4.423 127.312 122.820 0.116 0.000 2.386 58 A HA 0.637 4.957 4.320 0.000 0.000 0.311 58 A C -1.331 176.227 177.584 -0.044 0.000 1.068 58 A CA -0.922 51.118 52.037 0.006 0.000 0.743 58 A CB 1.317 20.268 19.000 -0.081 0.000 1.258 58 A HN 0.801 nan 8.150 nan 0.000 0.429 59 N N 0.357 118.964 118.700 -0.154 0.000 2.238 59 N HA 0.602 5.342 4.740 0.000 0.000 0.302 59 N C -1.794 173.534 175.510 -0.304 0.000 1.072 59 N CA -0.031 52.994 53.050 -0.042 0.000 0.792 59 N CB 1.589 40.191 38.487 0.192 0.000 1.425 59 N HN 0.573 nan 8.380 nan 0.000 0.478 60 Y N -0.288 120.119 120.300 0.178 0.000 2.524 60 Y HA 0.296 4.846 4.550 0.000 0.000 0.344 60 Y C 0.629 176.659 175.900 0.216 0.000 1.012 60 Y CA -1.157 56.990 58.100 0.077 0.000 1.068 60 Y CB 1.089 39.566 38.460 0.028 0.000 1.249 60 Y HN 0.421 nan 8.280 nan 0.000 0.468 61 N N 2.146 121.038 118.700 0.320 0.000 2.416 61 N HA -0.026 4.714 4.740 0.000 0.000 0.265 61 N C 0.423 176.104 175.510 0.284 0.000 1.195 61 N CA 0.010 53.332 53.050 0.454 0.000 0.943 61 N CB 0.511 39.253 38.487 0.425 0.000 1.115 61 N HN 0.809 nan 8.380 nan 0.000 0.481 62 E N 2.559 122.909 120.200 0.249 0.000 2.502 62 E HA -0.032 4.318 4.350 0.000 0.000 0.194 62 E C 0.505 177.181 176.600 0.127 0.000 1.062 62 E CA 0.488 56.987 56.400 0.165 0.000 0.867 62 E CB 0.064 29.850 29.700 0.143 0.000 0.888 62 E HN 0.551 nan 8.360 nan 0.000 0.510 63 K N 1.137 121.621 120.400 0.141 0.000 2.418 63 K HA 0.132 4.452 4.320 0.000 0.000 0.195 63 K C 1.141 177.797 176.600 0.092 0.000 1.035 63 K CA 0.379 56.730 56.287 0.107 0.000 1.003 63 K CB 0.000 32.567 32.500 0.111 0.000 0.793 63 K HN 0.357 nan 8.250 nan 0.000 0.494 64 I N -2.293 118.337 120.570 0.101 0.000 2.910 64 I HA 0.266 4.436 4.170 0.000 0.000 0.310 64 I C -0.310 175.842 176.117 0.059 0.000 1.043 64 I CA -1.321 60.026 61.300 0.078 0.000 1.053 64 I CB 1.400 39.454 38.000 0.089 0.000 1.242 64 I HN -0.191 nan 8.210 nan 0.000 0.452 65 Q N 2.841 122.665 119.800 0.041 0.000 2.300 65 Q HA 0.062 4.402 4.340 0.000 0.000 0.280 65 Q C -0.361 175.643 176.000 0.007 0.000 1.033 65 Q CA -0.026 55.789 55.803 0.020 0.000 0.903 65 Q CB 0.752 29.499 28.738 0.015 0.000 1.195 65 Q HN 0.587 nan 8.270 nan 0.000 0.386 66 K N 4.099 124.485 120.400 -0.024 0.000 2.278 66 K HA 0.043 4.363 4.320 0.000 0.000 0.289 66 K C -0.095 176.451 176.600 -0.090 0.000 1.080 66 K CA -0.131 56.111 56.287 -0.075 0.000 0.934 66 K CB 0.407 32.820 32.500 -0.145 0.000 1.093 66 K HN 0.495 nan 8.250 nan 0.000 0.459 67 K N 1.553 121.912 120.400 -0.068 0.000 2.355 67 K HA 0.163 4.483 4.320 0.000 0.000 0.198 67 K C 0.133 176.665 176.600 -0.112 0.000 1.039 67 K CA 0.020 56.262 56.287 -0.074 0.000 1.075 67 K CB 1.200 33.680 32.500 -0.033 0.000 0.870 67 K HN 0.550 nan 8.250 nan 0.000 0.540 68 A N 0.751 123.498 122.820 -0.121 0.000 2.299 68 A HA 0.706 5.026 4.320 0.000 0.000 0.332 68 A C -0.584 176.914 177.584 -0.144 0.000 1.131 68 A CA -0.234 51.728 52.037 -0.123 0.000 0.844 68 A CB 1.049 20.015 19.000 -0.057 0.000 1.251 68 A HN 0.016 nan 8.150 nan 0.000 0.486 69 T N 1.606 116.125 114.554 -0.058 0.000 3.170 69 T HA 0.415 4.765 4.350 0.000 0.000 0.315 69 T C -0.766 173.978 174.700 0.072 0.000 0.967 69 T CA -0.242 61.872 62.100 0.022 0.000 1.024 69 T CB 0.359 69.189 68.868 -0.063 0.000 1.018 69 T HN 0.490 nan 8.240 nan 0.000 0.449 70 L N 2.869 124.226 121.223 0.224 0.000 2.334 70 L HA 0.781 5.121 4.340 0.000 0.000 0.277 70 L C 0.378 177.308 176.870 0.101 0.000 1.075 70 L CA -0.485 54.400 54.840 0.075 0.000 0.804 70 L CB 1.330 43.399 42.059 0.017 0.000 1.174 70 L HN 0.598 nan 8.230 nan 0.000 0.438 71 T N 0.845 115.474 114.554 0.125 0.000 2.821 71 T HA 0.754 5.104 4.350 0.000 0.000 0.306 71 T C -1.164 173.693 174.700 0.261 0.000 1.313 71 T CA -0.621 61.567 62.100 0.146 0.000 1.012 71 T CB 2.293 71.213 68.868 0.086 0.000 1.298 71 T HN 0.728 nan 8.240 nan 0.000 0.502 72 A N 0.922 123.872 122.820 0.217 0.000 2.539 72 A HA 0.756 5.076 4.320 0.000 0.000 0.296 72 A C -1.785 175.928 177.584 0.214 0.000 1.073 72 A CA -0.594 51.593 52.037 0.250 0.000 0.700 72 A CB 1.738 20.808 19.000 0.118 0.000 1.296 72 A HN 0.737 nan 8.150 nan 0.000 0.405 73 D N 1.244 121.804 120.400 0.268 0.000 2.420 73 D HA 0.230 4.870 4.640 0.000 0.000 0.255 73 D C 0.610 176.976 176.300 0.110 0.000 1.185 73 D CA -0.389 53.722 54.000 0.186 0.000 0.904 73 D CB 1.538 42.517 40.800 0.299 0.000 1.102 73 D HN 0.499 nan 8.370 nan 0.000 0.534 74 K N 1.700 122.134 120.400 0.056 0.000 2.113 74 K HA -0.213 4.107 4.320 0.000 0.000 0.208 74 K C 1.783 178.398 176.600 0.024 0.000 1.047 74 K CA 2.291 58.594 56.287 0.028 0.000 0.928 74 K CB -0.024 32.481 32.500 0.009 0.000 0.716 74 K HN 0.344 nan 8.250 nan 0.000 0.446 75 S N -0.576 115.141 115.700 0.029 0.000 2.356 75 S HA -0.145 4.325 4.470 0.000 0.000 0.223 75 S C 1.883 176.499 174.600 0.027 0.000 1.032 75 S CA 1.301 59.515 58.200 0.022 0.000 1.005 75 S CB -0.706 62.506 63.200 0.020 0.000 0.867 75 S HN 0.400 nan 8.310 nan 0.000 0.449 76 S N 0.292 116.021 115.700 0.050 0.000 2.634 76 S HA 0.331 4.801 4.470 0.000 0.000 0.221 76 S C 0.564 175.181 174.600 0.030 0.000 0.952 76 S CA 0.193 58.422 58.200 0.049 0.000 0.930 76 S CB -0.536 62.717 63.200 0.088 0.000 0.780 76 S HN 0.418 nan 8.310 nan 0.000 0.498 77 S N 1.198 116.911 115.700 0.022 0.000 3.486 77 S HA -0.133 4.337 4.470 0.000 0.000 0.371 77 S C 0.024 174.605 174.600 -0.031 0.000 1.001 77 S CA 1.039 59.235 58.200 -0.006 0.000 1.164 77 S CB -1.966 61.218 63.200 -0.027 0.000 0.911 77 S HN 0.799 nan 8.310 nan 0.000 0.472 78 T N 1.525 116.067 114.554 -0.019 0.000 2.829 78 T HA 0.706 5.056 4.350 0.000 0.000 0.280 78 T C 0.099 174.637 174.700 -0.270 0.000 0.999 78 T CA 0.037 62.024 62.100 -0.188 0.000 0.983 78 T CB 1.840 70.549 68.868 -0.265 0.000 0.968 78 T HN 0.487 nan 8.240 nan 0.000 0.446 79 A N 2.801 125.427 122.820 -0.324 0.000 2.312 79 A HA 0.881 5.201 4.320 0.000 0.000 0.326 79 A C -1.129 176.262 177.584 -0.322 0.000 1.172 79 A CA -0.575 51.405 52.037 -0.095 0.000 0.821 79 A CB 0.370 19.450 19.000 0.133 0.000 1.166 79 A HN 0.696 nan 8.150 nan 0.000 0.493 80 F N 0.423 120.470 119.950 0.161 0.000 2.563 80 F HA 0.672 5.199 4.527 0.000 0.000 0.316 80 F C 0.032 175.671 175.800 -0.269 0.000 1.076 80 F CA -0.562 57.434 58.000 -0.007 0.000 0.921 80 F CB 2.382 41.358 39.000 -0.040 0.000 1.209 80 F HN 0.536 nan 8.300 nan 0.000 0.462 81 M N 2.905 122.255 119.600 -0.417 0.000 2.142 81 M HA 0.424 4.904 4.480 0.000 0.000 0.299 81 M C -1.423 174.640 176.300 -0.395 0.000 0.960 81 M CA -0.767 54.122 55.300 -0.685 0.000 0.920 81 M CB 1.545 33.235 32.600 -1.517 0.000 1.541 81 M HN 0.654 nan 8.290 nan 0.000 0.429 82 Q N 5.072 124.721 119.800 -0.252 0.000 2.390 82 Q HA 0.476 4.816 4.340 0.000 0.000 0.249 82 Q C -1.901 173.977 176.000 -0.203 0.000 0.996 82 Q CA 0.007 55.698 55.803 -0.185 0.000 0.899 82 Q CB 0.611 29.276 28.738 -0.122 0.000 1.216 82 Q HN 0.828 nan 8.270 nan 0.000 0.465 83 L N 2.966 124.053 121.223 -0.226 0.000 2.260 83 L HA 0.479 4.819 4.340 0.000 0.000 0.289 83 L C -0.230 176.558 176.870 -0.136 0.000 1.057 83 L CA -0.460 54.256 54.840 -0.206 0.000 0.811 83 L CB 1.379 43.267 42.059 -0.285 0.000 1.184 83 L HN 0.550 nan 8.230 nan 0.000 0.429 84 S N 0.820 116.456 115.700 -0.107 0.000 2.549 84 S HA 0.325 4.795 4.470 0.000 0.000 0.297 84 S C 0.128 174.695 174.600 -0.055 0.000 1.115 84 S CA -0.615 57.538 58.200 -0.078 0.000 1.059 84 S CB 1.713 64.867 63.200 -0.077 0.000 1.046 84 S HN 0.662 nan 8.310 nan 0.000 0.506 85 S N 1.289 116.964 115.700 -0.041 0.000 3.356 85 S HA -0.142 4.328 4.470 0.000 0.000 0.376 85 S C 0.077 174.667 174.600 -0.016 0.000 0.924 85 S CA 0.199 58.384 58.200 -0.025 0.000 1.316 85 S CB -1.666 61.520 63.200 -0.024 0.000 0.922 85 S HN 0.540 nan 8.310 nan 0.000 0.553 86 L N 1.078 122.294 121.223 -0.012 0.000 2.456 86 L HA 0.682 5.022 4.340 0.000 0.000 0.257 86 L C 1.118 178.000 176.870 0.020 0.000 1.162 86 L CA -0.319 54.524 54.840 0.005 0.000 0.808 86 L CB 0.800 42.861 42.059 0.004 0.000 1.136 86 L HN 0.610 nan 8.230 nan 0.000 0.466 87 T N -4.210 110.364 114.554 0.034 0.000 2.696 87 T HA 0.169 4.519 4.350 0.000 0.000 0.291 87 T C 0.807 175.540 174.700 0.055 0.000 1.095 87 T CA -0.051 62.073 62.100 0.040 0.000 1.026 87 T CB 1.194 70.081 68.868 0.031 0.000 1.390 87 T HN 0.596 nan 8.240 nan 0.000 0.513 88 S N -0.103 115.631 115.700 0.056 0.000 2.420 88 S HA -0.174 4.296 4.470 0.000 0.000 0.237 88 S C 1.447 176.086 174.600 0.064 0.000 1.023 88 S CA 1.711 59.951 58.200 0.067 0.000 0.991 88 S CB -0.859 62.378 63.200 0.063 0.000 0.792 88 S HN 0.746 nan 8.310 nan 0.000 0.488 89 E N 1.466 121.698 120.200 0.053 0.000 2.204 89 E HA -0.016 4.334 4.350 0.000 0.000 0.194 89 E C 1.189 177.829 176.600 0.067 0.000 0.989 89 E CA 1.109 57.538 56.400 0.048 0.000 0.824 89 E CB -0.157 29.564 29.700 0.035 0.000 0.756 89 E HN 0.623 nan 8.360 nan 0.000 0.477 90 D N -0.100 120.354 120.400 0.089 0.000 2.340 90 D HA 0.039 4.679 4.640 0.000 0.000 0.220 90 D C -0.222 176.199 176.300 0.201 0.000 1.039 90 D CA 0.245 54.336 54.000 0.151 0.000 0.866 90 D CB 0.246 41.119 40.800 0.121 0.000 0.913 90 D HN -0.060 nan 8.370 nan 0.000 0.523 91 S N 0.593 116.369 115.700 0.128 0.000 2.505 91 S HA 0.550 5.020 4.470 0.000 0.000 0.276 91 S C 0.316 174.954 174.600 0.064 0.000 1.274 91 S CA -0.362 57.909 58.200 0.117 0.000 1.053 91 S CB 1.406 64.661 63.200 0.092 0.000 0.919 91 S HN 0.384 nan 8.310 nan 0.000 0.490 92 A N 2.960 125.806 122.820 0.043 0.000 2.343 92 A HA 0.525 4.845 4.320 0.000 0.000 0.296 92 A C -1.537 175.954 177.584 -0.155 0.000 1.020 92 A CA -0.735 51.234 52.037 -0.114 0.000 0.579 92 A CB 0.284 19.119 19.000 -0.276 0.000 1.441 92 A HN 0.526 nan 8.150 nan 0.000 0.552 93 V N 0.696 120.454 119.914 -0.261 0.000 2.439 93 V HA 0.499 4.619 4.120 0.000 0.000 0.282 93 V C -1.191 174.644 176.094 -0.432 0.000 1.039 93 V CA 0.045 62.173 62.300 -0.286 0.000 0.913 93 V CB 0.748 32.349 31.823 -0.369 0.000 0.983 93 V HN 0.638 nan 8.190 nan 0.000 0.460 94 Y N 4.281 124.473 120.300 -0.180 0.000 2.334 94 Y HA 0.558 5.108 4.550 0.000 0.000 0.336 94 Y C -0.282 175.604 175.900 -0.024 0.000 0.960 94 Y CA -0.543 57.554 58.100 -0.005 0.000 1.164 94 Y CB 1.112 39.657 38.460 0.142 0.000 1.155 94 Y HN 0.525 nan 8.280 nan 0.000 0.478 95 Y N 2.046 122.504 120.300 0.262 0.000 2.376 95 Y HA 0.531 5.081 4.550 0.000 0.000 0.325 95 Y C 0.497 176.322 175.900 -0.125 0.000 1.199 95 Y CA -1.291 56.892 58.100 0.138 0.000 1.206 95 Y CB 1.112 39.743 38.460 0.285 0.000 1.229 95 Y HN 0.664 nan 8.280 nan 0.000 0.480 96 c N 0.499 118.949 118.600 -0.251 0.000 2.561 96 c HA 1.028 5.598 4.570 0.000 0.000 0.319 96 c C -0.305 173.467 174.090 -0.530 0.000 1.198 96 c CA -0.824 54.994 56.329 -0.852 0.000 1.665 96 c CB 0.441 42.113 42.510 -1.397 0.000 2.258 96 c HN 1.043 nan 8.230 nan 0.000 0.493 97 A N 2.649 125.103 122.820 -0.609 0.000 2.566 97 A HA 0.919 5.239 4.320 0.000 0.000 0.292 97 A C -0.928 176.513 177.584 -0.239 0.000 1.112 97 A CA -0.736 50.950 52.037 -0.586 0.000 0.707 97 A CB 1.455 19.676 19.000 -1.298 0.000 1.302 97 A HN 1.116 nan 8.150 nan 0.000 0.409 98 R N 1.010 121.440 120.500 -0.118 0.000 2.514 98 R HA 0.539 4.879 4.340 0.000 0.000 0.301 98 R C -1.199 175.178 176.300 0.128 0.000 0.962 98 R CA -0.229 55.895 56.100 0.041 0.000 0.882 98 R CB 1.281 31.588 30.300 0.012 0.000 1.143 98 R HN 0.791 nan 8.270 nan 0.000 0.452 99 E N 4.098 124.429 120.200 0.218 0.000 2.241 99 E HA 0.199 4.549 4.350 0.000 0.000 0.263 99 E C -0.514 176.162 176.600 0.126 0.000 0.882 99 E CA -0.710 55.758 56.400 0.113 0.000 0.769 99 E CB 1.097 30.920 29.700 0.206 0.000 1.185 99 E HN 0.539 nan 8.360 nan 0.000 0.415 100 R N 2.256 122.746 120.500 -0.015 0.000 2.849 100 R HA 0.115 4.455 4.340 0.000 0.000 0.238 100 R C 0.978 177.294 176.300 0.025 0.000 1.403 100 R CA 0.575 56.711 56.100 0.060 0.000 1.303 100 R CB -0.749 29.569 30.300 0.030 0.000 1.191 100 R HN 0.839 nan 8.270 nan 0.000 0.533 101 G N 1.865 110.717 108.800 0.086 0.000 2.180 101 G HA2 -0.337 3.623 3.960 0.000 0.000 0.263 101 G HA3 -0.337 3.623 3.960 0.000 0.000 0.263 101 G C 0.103 174.921 174.900 -0.137 0.000 0.989 101 G CA 0.862 45.978 45.100 0.027 0.000 0.692 101 G HN 0.525 nan 8.290 nan 0.000 0.526 102 D N -1.393 118.852 120.400 -0.259 0.000 2.395 102 D HA 0.418 5.058 4.640 0.000 0.000 0.213 102 D C 1.765 177.852 176.300 -0.354 0.000 1.110 102 D CA 0.497 54.323 54.000 -0.291 0.000 0.835 102 D CB -0.192 40.420 40.800 -0.312 0.000 0.965 102 D HN 1.372 nan 8.370 nan 0.000 0.505 103 G N 0.010 108.556 108.800 -0.423 0.000 2.176 103 G HA2 -0.262 3.698 3.960 0.000 0.000 0.253 103 G HA3 -0.262 3.698 3.960 0.000 0.000 0.253 103 G C -0.113 174.481 174.900 -0.510 0.000 0.979 103 G CA 0.477 45.325 45.100 -0.419 0.000 0.641 103 G HN 0.572 nan 8.290 nan 0.000 0.530 104 Y N -1.676 118.351 120.300 -0.456 0.000 2.512 104 Y HA 0.762 5.312 4.550 0.000 0.000 0.348 104 Y C -0.318 175.271 175.900 -0.518 0.000 0.990 104 Y CA -3.607 54.172 58.100 -0.535 0.000 1.033 104 Y CB 0.778 39.099 38.460 -0.231 0.000 1.259 104 Y HN 0.005 nan 8.280 nan 0.000 0.461 105 F N 2.097 122.093 119.950 0.077 0.000 2.423 105 F HA 0.554 5.081 4.527 0.000 0.000 0.356 105 F C 1.204 177.104 175.800 0.167 0.000 1.170 105 F CA -0.271 57.672 58.000 -0.096 0.000 1.163 105 F CB 0.919 39.631 39.000 -0.479 0.000 1.318 105 F HN 0.894 nan 8.300 nan 0.000 0.569 106 A N 2.569 125.584 122.820 0.325 0.000 1.969 106 A HA 0.073 4.393 4.320 0.000 0.000 0.218 106 A C 0.654 178.409 177.584 0.286 0.000 1.169 106 A CA 1.041 53.291 52.037 0.355 0.000 0.635 106 A CB 0.060 19.261 19.000 0.336 0.000 0.810 106 A HN 0.491 nan 8.150 nan 0.000 0.445 107 V N -1.234 118.787 119.914 0.179 0.000 2.808 107 V HA 0.624 4.744 4.120 0.000 0.000 0.308 107 V C -2.011 174.097 176.094 0.022 0.000 1.099 107 V CA -1.154 61.256 62.300 0.183 0.000 0.920 107 V CB 1.465 33.358 31.823 0.117 0.000 1.014 107 V HN 0.429 nan 8.190 nan 0.000 0.425 108 W N 3.253 124.546 121.300 -0.012 0.000 2.671 108 W HA 0.850 5.510 4.660 0.000 0.000 0.360 108 W C 0.645 177.144 176.519 -0.034 0.000 1.128 108 W CA -0.304 57.002 57.345 -0.063 0.000 1.184 108 W CB 1.479 30.846 29.460 -0.155 0.000 1.415 108 W HN 0.853 nan 8.180 nan 0.000 0.604 109 G N -0.199 108.740 108.800 0.232 0.000 2.462 109 G HA2 0.488 4.448 3.960 0.000 0.000 0.319 109 G HA3 0.488 4.448 3.960 0.000 0.000 0.319 109 G C 0.546 175.618 174.900 0.287 0.000 1.171 109 G CA -0.243 44.955 45.100 0.163 0.000 0.920 109 G HN 0.719 nan 8.290 nan 0.000 0.499 110 A N -0.347 122.584 122.820 0.186 0.000 2.070 110 A HA 0.446 4.766 4.320 0.000 0.000 0.220 110 A C 1.617 179.346 177.584 0.242 0.000 1.159 110 A CA 1.752 53.906 52.037 0.194 0.000 0.656 110 A CB -0.944 18.109 19.000 0.089 0.000 0.800 110 A HN 2.626 nan 8.150 nan 0.000 0.453 111 G N -2.834 106.064 108.800 0.163 0.000 2.719 111 G HA2 0.082 4.042 3.960 0.000 0.000 0.686 111 G HA3 0.082 4.042 3.960 0.000 0.000 0.686 111 G C -0.445 174.400 174.900 -0.091 0.000 1.201 111 G CA -0.331 44.692 45.100 -0.128 0.000 0.768 111 G HN 0.684 nan 8.290 nan 0.000 0.629 112 T N 2.259 116.780 114.554 -0.056 0.000 2.791 112 T HA 0.596 4.946 4.350 0.000 0.000 0.288 112 T C 0.520 175.222 174.700 0.004 0.000 0.999 112 T CA -0.050 62.050 62.100 0.001 0.000 0.952 112 T CB 1.252 70.164 68.868 0.074 0.000 0.938 112 T HN 0.773 nan 8.240 nan 0.000 0.444 113 T N 3.583 118.109 114.554 -0.047 0.000 2.752 113 T HA 0.305 4.655 4.350 0.000 0.000 0.295 113 T C 0.226 174.923 174.700 -0.005 0.000 0.923 113 T CA -0.275 61.796 62.100 -0.047 0.000 1.112 113 T CB 0.269 69.075 68.868 -0.103 0.000 0.884 113 T HN 0.285 nan 8.240 nan 0.000 0.525 114 V N 4.924 124.883 119.914 0.076 0.000 2.370 114 V HA 0.425 4.545 4.120 0.000 0.000 0.283 114 V C 0.346 176.474 176.094 0.056 0.000 1.023 114 V CA -0.638 61.711 62.300 0.081 0.000 0.857 114 V CB 1.770 33.698 31.823 0.174 0.000 0.985 114 V HN 0.950 nan 8.190 nan 0.000 0.443 115 T N 4.353 118.912 114.554 0.007 0.000 2.829 115 T HA 0.598 4.948 4.350 0.000 0.000 0.280 115 T C -0.489 174.249 174.700 0.063 0.000 0.999 115 T CA -0.484 61.621 62.100 0.008 0.000 0.983 115 T CB 1.812 70.611 68.868 -0.115 0.000 0.968 115 T HN 0.300 nan 8.240 nan 0.000 0.446 116 V N 3.553 123.528 119.914 0.102 0.000 2.325 116 V HA 0.744 4.864 4.120 0.000 0.000 0.280 116 V C -0.066 176.122 176.094 0.156 0.000 1.016 116 V CA -0.523 61.844 62.300 0.113 0.000 0.818 116 V CB 0.544 32.419 31.823 0.086 0.000 1.019 116 V HN 1.115 nan 8.190 nan 0.000 0.434 117 S N 2.618 118.435 115.700 0.196 0.000 2.643 117 S HA 0.428 4.898 4.470 0.000 0.000 0.270 117 S C 0.377 175.065 174.600 0.145 0.000 1.166 117 S CA -0.076 58.243 58.200 0.198 0.000 0.815 117 S CB 1.851 65.255 63.200 0.341 0.000 1.139 117 S HN 0.272 nan 8.310 nan 0.000 0.472 118 S N 0.533 116.273 115.700 0.065 0.000 2.470 118 S HA 0.403 4.873 4.470 0.000 0.000 0.225 118 S C 1.215 175.805 174.600 -0.016 0.000 1.006 118 S CA 0.345 58.560 58.200 0.024 0.000 0.934 118 S CB -0.636 62.562 63.200 -0.003 0.000 0.778 118 S HN 1.134 nan 8.310 nan 0.000 0.517 119 A N 3.154 125.904 122.820 -0.117 0.000 2.536 119 A HA 0.256 4.576 4.320 0.000 0.000 0.234 119 A C 0.620 178.151 177.584 -0.088 0.000 1.076 119 A CA 0.029 51.871 52.037 -0.324 0.000 0.769 119 A CB 0.137 18.456 19.000 -1.133 0.000 1.020 119 A HN 0.313 nan 8.150 nan 0.000 0.508 120 K N 1.097 121.452 120.400 -0.076 0.000 2.123 120 K HA 0.424 4.745 4.320 0.000 0.000 0.259 120 K C -0.590 176.136 176.600 0.210 0.000 0.960 120 K CA -0.420 55.915 56.287 0.080 0.000 0.872 120 K CB 0.097 32.618 32.500 0.035 0.000 1.079 120 K HN 0.448 nan 8.250 nan 0.000 0.440 121 T N 2.247 116.947 114.554 0.243 0.000 2.871 121 T HA 0.113 4.463 4.350 0.000 0.000 0.296 121 T C -0.452 174.370 174.700 0.203 0.000 0.998 121 T CA 0.453 62.722 62.100 0.281 0.000 1.162 121 T CB -0.069 68.924 68.868 0.209 0.000 0.947 121 T HN 0.535 nan 8.240 nan 0.000 0.536 122 T N 6.616 121.303 114.554 0.221 0.000 2.949 122 T HA 0.397 4.747 4.350 0.000 0.000 0.300 122 T C -2.544 172.132 174.700 -0.039 0.000 0.988 122 T CA -1.185 60.977 62.100 0.103 0.000 0.993 122 T CB 1.787 70.726 68.868 0.118 0.000 0.984 122 T HN 0.336 nan 8.240 nan 0.000 0.442 123 P HA 0.272 nan 4.420 nan 0.000 0.272 123 P C -2.638 174.556 177.300 -0.176 0.000 1.223 123 P CA -1.336 61.606 63.100 -0.263 0.000 0.784 123 P CB 0.066 31.701 31.700 -0.108 0.000 0.923 124 P HA 0.166 nan 4.420 nan 0.000 0.278 124 P C -0.653 176.578 177.300 -0.116 0.000 1.266 124 P CA -0.373 62.694 63.100 -0.056 0.000 0.807 124 P CB 0.697 32.358 31.700 -0.064 0.000 1.094 125 S N -0.059 115.548 115.700 -0.156 0.000 2.566 125 S HA 0.321 4.791 4.470 0.000 0.000 0.324 125 S C -0.200 174.057 174.600 -0.570 0.000 1.081 125 S CA -0.589 57.379 58.200 -0.388 0.000 1.105 125 S CB 0.521 63.452 63.200 -0.449 0.000 0.981 125 S HN 0.161 nan 8.310 nan 0.000 0.464 126 V N 5.273 124.908 119.914 -0.465 0.000 2.348 126 V HA 0.350 4.470 4.120 0.000 0.000 0.270 126 V C -1.057 174.847 176.094 -0.318 0.000 1.037 126 V CA -0.492 61.613 62.300 -0.325 0.000 0.872 126 V CB -0.464 31.249 31.823 -0.184 0.000 1.002 126 V HN 0.709 nan 8.190 nan 0.000 0.464 127 Y N 6.615 126.937 120.300 0.037 0.000 2.360 127 Y HA 0.552 5.102 4.550 0.000 0.000 0.337 127 Y C -1.967 173.968 175.900 0.058 0.000 1.039 127 Y CA -3.250 54.877 58.100 0.045 0.000 1.109 127 Y CB 1.581 40.070 38.460 0.049 0.000 1.201 127 Y HN 0.409 nan 8.280 nan 0.000 0.458 128 P HA 0.269 nan 4.420 nan 0.000 0.277 128 P C -0.982 176.416 177.300 0.163 0.000 1.240 128 P CA -0.232 62.974 63.100 0.177 0.000 0.798 128 P CB 1.597 33.395 31.700 0.164 0.000 0.979 129 L N 1.494 122.803 121.223 0.145 0.000 2.401 129 L HA 0.576 4.916 4.340 0.000 0.000 0.263 129 L C 0.078 176.971 176.870 0.038 0.000 1.004 129 L CA -0.626 54.273 54.840 0.098 0.000 0.881 129 L CB 1.317 43.439 42.059 0.105 0.000 1.219 129 L HN 0.382 nan 8.230 nan 0.000 0.441 130 A N 3.877 126.731 122.820 0.057 0.000 2.342 130 A HA 0.905 5.225 4.320 0.000 0.000 0.323 130 A C -2.428 175.192 177.584 0.061 0.000 1.125 130 A CA -1.478 50.586 52.037 0.045 0.000 0.785 130 A CB 0.780 19.908 19.000 0.214 0.000 1.221 130 A HN 0.411 nan 8.150 nan 0.000 0.463 131 P HA 0.202 nan 4.420 nan 0.000 0.267 131 P C 0.517 177.871 177.300 0.090 0.000 1.195 131 P CA 0.345 63.481 63.100 0.059 0.000 0.773 131 P CB 0.446 32.193 31.700 0.078 0.000 0.837 132 G N 0.339 109.177 108.800 0.062 0.000 2.403 132 G HA2 0.251 4.211 3.960 0.000 0.000 0.259 132 G HA3 0.251 4.211 3.960 0.000 0.000 0.259 132 G C 1.169 176.107 174.900 0.064 0.000 1.244 132 G CA 0.046 45.181 45.100 0.057 0.000 0.849 132 G HN 0.545 nan 8.290 nan 0.000 0.532 133 S N 1.090 116.826 115.700 0.060 0.000 2.444 133 S HA -0.153 4.317 4.470 0.000 0.000 0.244 133 S C 1.534 176.160 174.600 0.044 0.000 1.025 133 S CA 1.363 59.595 58.200 0.053 0.000 0.995 133 S CB -0.054 63.170 63.200 0.039 0.000 0.781 133 S HN 1.339 nan 8.310 nan 0.000 0.496 134 A N 0.467 123.309 122.820 0.038 0.000 3.154 134 A HA 0.798 5.118 4.320 0.000 0.000 0.310 134 A C 0.192 177.794 177.584 0.031 0.000 1.093 134 A CA -0.089 51.967 52.037 0.030 0.000 1.006 134 A CB -0.149 18.865 19.000 0.022 0.000 1.084 134 A HN 0.794 nan 8.150 nan 0.000 0.549 135 A N 1.155 123.999 122.820 0.039 0.000 2.311 135 A HA 0.603 4.923 4.320 0.000 0.000 0.306 135 A C 0.071 177.678 177.584 0.039 0.000 1.189 135 A CA -0.783 51.276 52.037 0.036 0.000 0.791 135 A CB 0.405 19.428 19.000 0.040 0.000 1.172 135 A HN 0.738 nan 8.150 nan 0.000 0.481 136 Q N 1.288 121.106 119.800 0.030 0.000 2.539 136 Q HA 0.439 4.779 4.340 0.000 0.000 0.268 136 Q C -0.196 175.824 176.000 0.034 0.000 1.109 136 Q CA 0.618 56.438 55.803 0.029 0.000 0.968 136 Q CB -0.237 28.514 28.738 0.021 0.000 1.309 136 Q HN 0.465 nan 8.270 nan 0.000 0.497 137 T N 1.228 115.803 114.554 0.035 0.000 2.916 137 T HA 0.574 4.924 4.350 0.000 0.000 0.292 137 T C -0.634 174.083 174.700 0.028 0.000 1.055 137 T CA -0.884 61.239 62.100 0.039 0.000 1.009 137 T CB 1.435 70.337 68.868 0.057 0.000 1.118 137 T HN 0.711 nan 8.240 nan 0.000 0.497 138 N N -0.409 118.306 118.700 0.025 0.000 2.966 138 N HA 0.203 4.943 4.740 0.000 0.000 0.314 138 N C 1.506 177.027 175.510 0.018 0.000 1.397 138 N CA -0.146 52.914 53.050 0.017 0.000 0.776 138 N CB 1.840 40.333 38.487 0.010 0.000 1.576 138 N HN 0.561 nan 8.380 nan 0.000 0.592 139 S N -0.411 115.296 115.700 0.012 0.000 2.441 139 S HA -0.084 4.386 4.470 0.000 0.000 0.242 139 S C 0.868 175.473 174.600 0.009 0.000 1.018 139 S CA 0.944 59.151 58.200 0.011 0.000 0.988 139 S CB -0.199 63.004 63.200 0.005 0.000 0.778 139 S HN 0.467 nan 8.310 nan 0.000 0.498 140 M N 0.872 120.474 119.600 0.002 0.000 2.602 140 M HA 0.649 5.129 4.480 0.000 0.000 0.312 140 M C -0.800 175.493 176.300 -0.012 0.000 1.181 140 M CA -1.058 54.235 55.300 -0.012 0.000 0.910 140 M CB 1.780 34.362 32.600 -0.030 0.000 1.723 140 M HN 0.036 nan 8.290 nan 0.000 0.459 141 V N 1.429 121.324 119.914 -0.033 0.000 2.656 141 V HA 0.678 4.798 4.120 0.000 0.000 0.307 141 V C -0.902 175.098 176.094 -0.157 0.000 1.051 141 V CA -0.150 62.117 62.300 -0.055 0.000 0.893 141 V CB 2.320 34.151 31.823 0.013 0.000 0.999 141 V HN 0.939 nan 8.190 nan 0.000 0.426 142 T N 8.251 122.704 114.554 -0.169 0.000 2.758 142 T HA 0.658 5.008 4.350 0.000 0.000 0.285 142 T C -0.356 174.171 174.700 -0.288 0.000 0.981 142 T CA -0.134 61.838 62.100 -0.213 0.000 0.965 142 T CB 0.797 69.594 68.868 -0.120 0.000 0.927 142 T HN 0.539 nan 8.240 nan 0.000 0.448 143 L N 1.791 122.784 121.223 -0.384 0.000 2.256 143 L HA 0.996 5.336 4.340 0.000 0.000 0.261 143 L C 0.668 177.391 176.870 -0.244 0.000 1.022 143 L CA -0.991 53.618 54.840 -0.385 0.000 0.828 143 L CB 2.097 43.806 42.059 -0.583 0.000 1.374 143 L HN 0.820 nan 8.230 nan 0.000 0.436 144 G N -0.912 107.879 108.800 -0.015 0.000 2.488 144 G HA2 0.529 4.489 3.960 0.000 0.000 0.301 144 G HA3 0.529 4.489 3.960 0.000 0.000 0.301 144 G C -1.982 173.168 174.900 0.416 0.000 1.339 144 G CA -0.197 45.051 45.100 0.247 0.000 0.803 144 G HN 0.960 nan 8.290 nan 0.000 0.482 145 c N -0.844 118.002 118.600 0.409 0.000 2.891 145 c HA 0.772 5.342 4.570 0.000 0.000 0.342 145 c C -0.948 173.255 174.090 0.188 0.000 1.126 145 c CA -1.037 55.432 56.329 0.234 0.000 1.322 145 c CB 0.592 43.158 42.510 0.094 0.000 1.763 145 c HN 1.246 nan 8.230 nan 0.000 0.491 146 L N 4.545 125.874 121.223 0.176 0.000 2.259 146 L HA 0.669 5.009 4.340 0.000 0.000 0.288 146 L C -0.317 176.623 176.870 0.116 0.000 1.051 146 L CA 0.041 54.991 54.840 0.183 0.000 0.824 146 L CB 0.929 43.136 42.059 0.246 0.000 1.206 146 L HN 0.710 nan 8.230 nan 0.000 0.429 147 V N 5.961 125.947 119.914 0.121 0.000 2.368 147 V HA 0.406 4.526 4.120 0.000 0.000 0.266 147 V C 0.209 176.434 176.094 0.218 0.000 1.045 147 V CA -0.450 61.910 62.300 0.101 0.000 0.899 147 V CB 0.650 32.528 31.823 0.092 0.000 1.006 147 V HN 0.778 nan 8.190 nan 0.000 0.470 148 K N 3.271 123.760 120.400 0.148 0.000 2.385 148 K HA 0.636 4.956 4.320 0.000 0.000 0.248 148 K C 0.637 177.322 176.600 0.140 0.000 0.955 148 K CA -0.039 56.347 56.287 0.166 0.000 0.816 148 K CB 1.919 34.531 32.500 0.186 0.000 1.250 148 K HN 0.853 nan 8.250 nan 0.000 0.434 149 G N 2.706 111.555 108.800 0.082 0.000 2.295 149 G HA2 -0.275 3.685 3.960 0.000 0.000 0.287 149 G HA3 -0.275 3.685 3.960 0.000 0.000 0.287 149 G C -0.767 174.188 174.900 0.093 0.000 1.055 149 G CA 1.106 46.237 45.100 0.051 0.000 0.922 149 G HN 0.611 nan 8.290 nan 0.000 0.503 150 Y N -2.549 117.806 120.300 0.091 0.000 2.487 150 Y HA 0.827 5.377 4.550 0.000 0.000 0.337 150 Y C 0.555 176.646 175.900 0.318 0.000 1.076 150 Y CA -2.233 55.901 58.100 0.056 0.000 1.115 150 Y CB 1.107 39.495 38.460 -0.120 0.000 1.235 150 Y HN 0.075 nan 8.280 nan 0.000 0.468 151 F N 3.197 123.326 119.950 0.298 0.000 2.384 151 F HA 0.474 5.001 4.527 0.000 0.000 0.244 151 F C -1.952 174.120 175.800 0.452 0.000 1.105 151 F CA -1.115 57.093 58.000 0.347 0.000 1.005 151 F CB -0.820 38.314 39.000 0.223 0.000 1.097 151 F HN 0.413 nan 8.300 nan 0.000 0.619 152 P HA -0.144 nan 4.420 nan 0.000 0.255 152 P C 0.137 177.307 177.300 -0.217 0.000 1.141 152 P CA 0.687 63.506 63.100 -0.468 0.000 0.767 152 P CB 0.317 31.903 31.700 -0.189 0.000 0.726 153 E N 4.723 124.608 120.200 -0.525 0.000 2.284 153 E HA -0.147 4.203 4.350 0.000 0.000 0.200 153 E C -1.404 175.069 176.600 -0.211 0.000 1.008 153 E CA 1.154 57.211 56.400 -0.572 0.000 0.829 153 E CB -1.665 27.601 29.700 -0.723 0.000 0.744 153 E HN 0.449 nan 8.360 nan 0.000 0.491 154 P HA 0.130 nan 4.420 nan 0.000 0.293 154 P C -1.395 175.739 177.300 -0.277 0.000 1.313 154 P CA -0.311 62.659 63.100 -0.217 0.000 0.787 154 P CB 1.488 33.058 31.700 -0.215 0.000 0.910 155 V N 0.570 120.344 119.914 -0.233 0.000 2.760 155 V HA 0.710 4.830 4.120 0.000 0.000 0.309 155 V C -0.573 175.422 176.094 -0.166 0.000 1.077 155 V CA -0.497 61.639 62.300 -0.274 0.000 0.910 155 V CB 2.052 33.578 31.823 -0.495 0.000 1.008 155 V HN 0.316 nan 8.190 nan 0.000 0.424 156 T N 3.845 118.312 114.554 -0.145 0.000 2.786 156 T HA 0.658 5.008 4.350 0.000 0.000 0.283 156 T C -0.373 174.257 174.700 -0.116 0.000 0.992 156 T CA -0.359 61.679 62.100 -0.104 0.000 0.954 156 T CB 1.467 70.283 68.868 -0.087 0.000 0.934 156 T HN 0.727 nan 8.240 nan 0.000 0.440 157 V N 4.519 124.374 119.914 -0.099 0.000 2.435 157 V HA 0.738 4.858 4.120 0.000 0.000 0.290 157 V C 0.451 176.460 176.094 -0.143 0.000 1.030 157 V CA -0.707 61.501 62.300 -0.153 0.000 0.881 157 V CB 1.584 33.341 31.823 -0.109 0.000 0.983 157 V HN 1.106 nan 8.190 nan 0.000 0.445 158 T N 0.258 114.657 114.554 -0.258 0.000 2.883 158 T HA 0.702 5.052 4.350 0.000 0.000 0.296 158 T C -1.486 172.993 174.700 -0.368 0.000 1.117 158 T CA -0.760 61.246 62.100 -0.157 0.000 1.006 158 T CB 1.775 70.600 68.868 -0.073 0.000 1.191 158 T HN 0.445 nan 8.240 nan 0.000 0.508 159 W N 1.163 122.449 121.300 -0.023 0.000 2.538 159 W HA 0.563 5.223 4.660 0.000 0.000 0.322 159 W C -0.086 176.427 176.519 -0.010 0.000 1.028 159 W CA -0.412 56.922 57.345 -0.018 0.000 1.228 159 W CB 0.836 30.278 29.460 -0.030 0.000 1.356 159 W HN 0.819 nan 8.180 nan 0.000 0.452 160 N N 1.967 120.764 118.700 0.161 0.000 2.756 160 N HA -0.229 4.511 4.740 0.000 0.000 0.248 160 N C 0.269 175.814 175.510 0.058 0.000 1.062 160 N CA 1.589 54.704 53.050 0.107 0.000 0.696 160 N CB -1.791 36.774 38.487 0.130 0.000 0.946 160 N HN 0.686 nan 8.380 nan 0.000 0.548 161 S N -3.277 112.432 115.700 0.015 0.000 3.447 161 S HA -0.104 4.366 4.470 0.000 0.000 0.371 161 S C 1.531 176.140 174.600 0.015 0.000 0.951 161 S CA 1.538 59.736 58.200 -0.004 0.000 1.269 161 S CB -1.780 61.417 63.200 -0.005 0.000 0.919 161 S HN 2.014 nan 8.310 nan 0.000 0.516 162 G N 0.639 109.458 108.800 0.031 0.000 2.304 162 G HA2 -0.371 3.589 3.960 0.000 0.000 0.252 162 G HA3 -0.371 3.589 3.960 0.000 0.000 0.252 162 G C 1.185 176.116 174.900 0.051 0.000 1.014 162 G CA 1.022 46.146 45.100 0.040 0.000 0.619 162 G HN 2.158 nan 8.290 nan 0.000 0.525 163 S N -0.779 114.953 115.700 0.053 0.000 2.442 163 S HA 0.278 4.748 4.470 0.000 0.000 0.236 163 S C 0.944 175.577 174.600 0.055 0.000 1.007 163 S CA 1.451 59.680 58.200 0.048 0.000 0.965 163 S CB 0.189 63.417 63.200 0.046 0.000 0.773 163 S HN 1.212 nan 8.310 nan 0.000 0.504 164 L N 2.217 123.492 121.223 0.087 0.000 2.294 164 L HA 0.579 4.919 4.340 0.000 0.000 0.283 164 L C 0.623 177.538 176.870 0.075 0.000 1.015 164 L CA 0.070 54.956 54.840 0.075 0.000 0.831 164 L CB 1.566 43.691 42.059 0.111 0.000 1.217 164 L HN 0.234 nan 8.230 nan 0.000 0.420 165 S N 0.379 116.091 115.700 0.020 0.000 2.593 165 S HA 0.278 4.748 4.470 0.000 0.000 0.235 165 S C 0.578 175.149 174.600 -0.048 0.000 1.059 165 S CA -0.181 58.024 58.200 0.009 0.000 0.953 165 S CB 0.085 63.294 63.200 0.014 0.000 0.897 165 S HN 0.479 nan 8.310 nan 0.000 0.507 166 S N 1.393 117.052 115.700 -0.068 0.000 2.565 166 S HA 0.579 5.049 4.470 0.000 0.000 0.274 166 S C 1.059 175.556 174.600 -0.171 0.000 1.309 166 S CA 0.203 58.344 58.200 -0.098 0.000 1.043 166 S CB 0.792 63.949 63.200 -0.072 0.000 0.939 166 S HN 1.286 nan 8.310 nan 0.000 0.504 167 G N 1.289 109.959 108.800 -0.216 0.000 2.137 167 G HA2 -0.205 3.755 3.960 0.000 0.000 0.237 167 G HA3 -0.205 3.755 3.960 0.000 0.000 0.237 167 G C -0.136 174.478 174.900 -0.478 0.000 1.002 167 G CA -0.061 44.845 45.100 -0.323 0.000 0.702 167 G HN 0.685 nan 8.290 nan 0.000 0.515 168 V N 1.957 121.621 119.914 -0.416 0.000 2.435 168 V HA 0.683 4.803 4.120 0.000 0.000 0.290 168 V C -0.197 175.696 176.094 -0.335 0.000 1.030 168 V CA -0.976 61.094 62.300 -0.383 0.000 0.881 168 V CB 1.677 33.404 31.823 -0.160 0.000 0.983 168 V HN 0.355 nan 8.190 nan 0.000 0.445 169 H N 1.994 120.961 119.070 -0.171 0.000 2.609 169 H HA 0.509 5.065 4.556 0.000 0.000 0.344 169 H C -0.591 174.532 175.328 -0.341 0.000 1.040 169 H CA -0.669 55.186 56.048 -0.321 0.000 1.216 169 H CB 2.136 31.590 29.762 -0.512 0.000 1.529 169 H HN 0.531 nan 8.280 nan 0.000 0.519 170 T N 4.970 119.412 114.554 -0.187 0.000 2.977 170 T HA 0.250 4.600 4.350 0.000 0.000 0.346 170 T C 0.217 174.828 174.700 -0.148 0.000 1.140 170 T CA -0.605 61.443 62.100 -0.086 0.000 1.040 170 T CB -0.408 68.483 68.868 0.039 0.000 1.046 170 T HN 0.181 nan 8.240 nan 0.000 0.494 171 F N 3.120 123.140 119.950 0.116 0.000 2.595 171 F HA 0.231 4.758 4.527 0.000 0.000 0.359 171 F C -1.628 174.227 175.800 0.091 0.000 1.147 171 F CA -1.777 56.274 58.000 0.084 0.000 1.341 171 F CB -0.364 38.683 39.000 0.079 0.000 1.104 171 F HN 0.284 nan 8.300 nan 0.000 0.603 172 P HA 0.148 nan 4.420 nan 0.000 0.268 172 P C -0.731 176.697 177.300 0.213 0.000 1.204 172 P CA -0.136 63.072 63.100 0.181 0.000 0.768 172 P CB 0.515 32.299 31.700 0.141 0.000 0.842 173 A N 3.305 126.260 122.820 0.224 0.000 2.507 173 A HA 0.248 4.568 4.320 0.000 0.000 0.235 173 A C -0.034 177.695 177.584 0.241 0.000 1.070 173 A CA 0.170 52.371 52.037 0.273 0.000 0.768 173 A CB -0.025 19.187 19.000 0.352 0.000 1.011 173 A HN 0.392 nan 8.150 nan 0.000 0.502 174 V N 2.397 122.415 119.914 0.173 0.000 2.555 174 V HA 0.439 4.559 4.120 0.000 0.000 0.302 174 V C -0.424 175.651 176.094 -0.031 0.000 1.038 174 V CA -0.539 61.807 62.300 0.077 0.000 0.887 174 V CB 1.404 33.252 31.823 0.040 0.000 0.991 174 V HN 0.813 nan 8.190 nan 0.000 0.434 175 L N 4.317 125.457 121.223 -0.139 0.000 2.307 175 L HA 0.671 5.011 4.340 0.000 0.000 0.284 175 L C -0.467 176.273 176.870 -0.216 0.000 1.023 175 L CA 0.405 55.021 54.840 -0.374 0.000 0.810 175 L CB 1.384 43.092 42.059 -0.586 0.000 1.231 175 L HN 0.812 nan 8.230 nan 0.000 0.423 176 Q N 3.195 122.870 119.800 -0.208 0.000 2.371 176 Q HA 0.357 4.697 4.340 0.000 0.000 0.244 176 Q C -0.808 175.117 176.000 -0.125 0.000 0.882 176 Q CA -0.260 55.465 55.803 -0.130 0.000 0.866 176 Q CB 1.488 30.176 28.738 -0.084 0.000 1.399 176 Q HN 0.815 nan 8.270 nan 0.000 0.432 177 S N 3.606 119.237 115.700 -0.116 0.000 3.797 177 S HA -0.144 4.326 4.470 0.000 0.000 0.374 177 S C -0.320 174.192 174.600 -0.146 0.000 0.970 177 S CA 1.088 59.223 58.200 -0.109 0.000 1.177 177 S CB -1.093 62.059 63.200 -0.081 0.000 0.891 177 S HN 1.024 nan 8.310 nan 0.000 0.491 178 D N -0.902 119.384 120.400 -0.190 0.000 2.945 178 D HA -0.196 4.444 4.640 0.000 0.000 0.225 178 D C -0.242 175.939 176.300 -0.197 0.000 1.158 178 D CA 1.408 55.240 54.000 -0.280 0.000 0.805 178 D CB -0.974 39.605 40.800 -0.367 0.000 1.098 178 D HN 0.642 nan 8.370 nan 0.000 0.426 179 L N 0.380 121.512 121.223 -0.152 0.000 2.505 179 L HA 0.342 4.682 4.340 0.000 0.000 0.266 179 L C -0.383 176.359 176.870 -0.213 0.000 0.954 179 L CA -0.893 53.903 54.840 -0.074 0.000 0.852 179 L CB 1.479 43.504 42.059 -0.057 0.000 1.282 179 L HN -0.188 nan 8.230 nan 0.000 0.403 180 Y N 1.047 121.155 120.300 -0.320 0.000 2.307 180 Y HA 0.588 5.138 4.550 0.000 0.000 0.324 180 Y C 0.566 176.118 175.900 -0.580 0.000 1.238 180 Y CA -0.149 57.655 58.100 -0.492 0.000 1.280 180 Y CB 1.884 39.925 38.460 -0.699 0.000 1.248 180 Y HN 0.379 nan 8.280 nan 0.000 0.508 181 T N 3.976 118.491 114.554 -0.065 0.000 2.993 181 T HA 0.641 4.991 4.350 0.000 0.000 0.312 181 T C -1.495 173.318 174.700 0.190 0.000 1.115 181 T CA -0.746 61.401 62.100 0.078 0.000 1.027 181 T CB 1.142 70.046 68.868 0.061 0.000 1.116 181 T HN 0.501 nan 8.240 nan 0.000 0.464 182 L N -0.458 120.928 121.223 0.272 0.000 2.502 182 L HA 1.038 5.378 4.340 0.000 0.000 0.253 182 L C -0.758 176.268 176.870 0.259 0.000 1.070 182 L CA -0.789 54.212 54.840 0.269 0.000 0.871 182 L CB 1.664 43.907 42.059 0.306 0.000 1.487 182 L HN 0.498 nan 8.230 nan 0.000 0.408 183 S N -0.368 115.521 115.700 0.316 0.000 2.570 183 S HA 0.834 5.304 4.470 0.000 0.000 0.286 183 S C -1.140 173.728 174.600 0.447 0.000 1.099 183 S CA -0.598 57.803 58.200 0.335 0.000 0.913 183 S CB 1.798 65.164 63.200 0.276 0.000 1.085 183 S HN 0.886 nan 8.310 nan 0.000 0.480 184 S N 1.470 117.403 115.700 0.389 0.000 2.521 184 S HA 0.762 5.232 4.470 0.000 0.000 0.295 184 S C -0.841 174.019 174.600 0.433 0.000 1.098 184 S CA -0.539 57.899 58.200 0.396 0.000 0.999 184 S CB 1.078 64.526 63.200 0.413 0.000 1.034 184 S HN 0.818 nan 8.310 nan 0.000 0.483 185 S N 2.971 118.812 115.700 0.235 0.000 2.513 185 S HA 0.832 5.302 4.470 0.000 0.000 0.299 185 S C -0.930 173.434 174.600 -0.393 0.000 1.087 185 S CA -0.663 57.540 58.200 0.005 0.000 1.012 185 S CB 1.530 64.803 63.200 0.123 0.000 1.044 185 S HN 0.959 nan 8.310 nan 0.000 0.485 186 V N 1.948 121.432 119.914 -0.716 0.000 2.876 186 V HA 0.817 4.937 4.120 0.000 0.000 0.312 186 V C -1.076 174.671 176.094 -0.578 0.000 1.085 186 V CA -0.097 61.651 62.300 -0.919 0.000 0.945 186 V CB 2.361 33.138 31.823 -1.743 0.000 1.017 186 V HN 1.132 nan 8.190 nan 0.000 0.428 187 T N 5.460 119.750 114.554 -0.441 0.000 2.881 187 T HA 0.642 4.992 4.350 0.000 0.000 0.291 187 T C -0.707 173.858 174.700 -0.225 0.000 0.990 187 T CA -0.218 61.705 62.100 -0.294 0.000 0.976 187 T CB 1.294 70.029 68.868 -0.223 0.000 0.970 187 T HN 1.124 nan 8.240 nan 0.000 0.438 188 V N 1.830 121.638 119.914 -0.176 0.000 3.126 188 V HA 0.862 4.982 4.120 0.000 0.000 0.314 188 V C -3.122 172.948 176.094 -0.041 0.000 1.138 188 V CA -3.413 58.830 62.300 -0.096 0.000 1.034 188 V CB 1.842 33.626 31.823 -0.065 0.000 1.075 188 V HN 0.458 nan 8.190 nan 0.000 0.442 189 P HA 0.210 nan 4.420 nan 0.000 0.271 189 P C 0.983 178.316 177.300 0.055 0.000 1.216 189 P CA 0.496 63.605 63.100 0.015 0.000 0.771 189 P CB 1.068 32.777 31.700 0.016 0.000 0.864 190 S N 1.798 117.534 115.700 0.059 0.000 2.402 190 S HA -0.213 4.257 4.470 0.000 0.000 0.233 190 S C 1.805 176.472 174.600 0.111 0.000 1.030 190 S CA 1.781 60.045 58.200 0.106 0.000 1.003 190 S CB -1.499 61.749 63.200 0.080 0.000 0.813 190 S HN 0.527 nan 8.310 nan 0.000 0.477 191 S N 1.931 117.672 115.700 0.068 0.000 2.469 191 S HA -0.044 4.426 4.470 0.000 0.000 0.238 191 S C 1.754 176.386 174.600 0.053 0.000 0.998 191 S CA 0.960 59.190 58.200 0.049 0.000 0.957 191 S CB -0.671 62.547 63.200 0.031 0.000 0.764 191 S HN 0.848 nan 8.310 nan 0.000 0.514 192 S N -1.456 114.293 115.700 0.082 0.000 2.559 192 S HA 0.191 4.661 4.470 0.000 0.000 0.226 192 S C 0.954 175.645 174.600 0.152 0.000 1.000 192 S CA -0.274 57.977 58.200 0.085 0.000 0.948 192 S CB -0.496 62.744 63.200 0.067 0.000 0.870 192 S HN 0.690 nan 8.310 nan 0.000 0.497 193 W N 4.565 125.863 121.300 -0.004 0.000 2.360 193 W HA 0.132 4.792 4.660 0.000 0.000 0.323 193 W C -1.386 175.141 176.519 0.013 0.000 1.181 193 W CA 1.995 59.342 57.345 0.002 0.000 1.261 193 W CB -1.664 27.794 29.460 -0.002 0.000 1.195 193 W HN 0.171 nan 8.180 nan 0.000 0.454 194 P HA -0.267 nan 4.420 nan 0.000 0.217 194 P C 1.772 178.880 177.300 -0.320 0.000 1.162 194 P CA 3.217 65.820 63.100 -0.829 0.000 0.901 194 P CB -0.380 30.931 31.700 -0.648 0.000 0.793 195 S N 0.573 116.176 115.700 -0.161 0.000 2.444 195 S HA -0.180 4.290 4.470 0.000 0.000 0.225 195 S C 0.843 175.428 174.600 -0.025 0.000 1.042 195 S CA 1.296 59.455 58.200 -0.069 0.000 1.132 195 S CB -1.137 62.047 63.200 -0.027 0.000 1.099 195 S HN 0.373 nan 8.310 nan 0.000 0.417 196 E N 2.234 122.451 120.200 0.027 0.000 2.223 196 E HA 0.258 4.608 4.350 0.000 0.000 0.282 196 E C 0.242 176.916 176.600 0.123 0.000 1.046 196 E CA -0.279 56.161 56.400 0.065 0.000 0.857 196 E CB 0.629 30.374 29.700 0.075 0.000 1.055 196 E HN 0.475 nan 8.360 nan 0.000 0.409 197 T N -0.523 114.097 114.554 0.110 0.000 2.855 197 T HA 0.156 4.506 4.350 0.000 0.000 0.322 197 T C 0.211 175.048 174.700 0.227 0.000 1.088 197 T CA -0.729 61.471 62.100 0.167 0.000 1.104 197 T CB 0.536 69.475 68.868 0.118 0.000 0.996 197 T HN 0.141 nan 8.240 nan 0.000 0.549 198 V N 2.317 122.408 119.914 0.295 0.000 2.567 198 V HA 0.492 4.612 4.120 0.000 0.000 0.298 198 V C -0.197 176.083 176.094 0.309 0.000 1.047 198 V CA -0.772 61.706 62.300 0.297 0.000 0.880 198 V CB 2.085 34.063 31.823 0.259 0.000 1.009 198 V HN 1.216 nan 8.190 nan 0.000 0.429 199 T N 3.321 118.036 114.554 0.268 0.000 2.861 199 T HA 0.412 4.762 4.350 0.000 0.000 0.287 199 T C -0.311 174.361 174.700 -0.046 0.000 1.003 199 T CA -0.455 61.722 62.100 0.130 0.000 0.977 199 T CB 1.438 70.341 68.868 0.059 0.000 0.996 199 T HN 0.924 nan 8.240 nan 0.000 0.448 200 c N 3.383 121.757 118.600 -0.377 0.000 2.295 200 c HA 0.726 5.296 4.570 0.000 0.000 0.331 200 c C -0.176 173.602 174.090 -0.520 0.000 1.280 200 c CA -1.066 54.669 56.329 -0.990 0.000 1.746 200 c CB -1.268 40.304 42.510 -1.562 0.000 2.328 200 c HN 0.898 nan 8.230 nan 0.000 0.521 201 N N 2.334 120.758 118.700 -0.460 0.000 2.421 201 N HA 0.645 5.385 4.740 0.000 0.000 0.285 201 N C -1.203 174.149 175.510 -0.263 0.000 1.027 201 N CA -0.610 52.279 53.050 -0.268 0.000 0.918 201 N CB 1.918 40.297 38.487 -0.179 0.000 1.152 201 N HN 0.615 nan 8.380 nan 0.000 0.485 202 V N 1.115 120.910 119.914 -0.198 0.000 2.409 202 V HA 0.671 4.791 4.120 0.000 0.000 0.290 202 V C -0.463 175.554 176.094 -0.128 0.000 1.017 202 V CA -0.852 61.342 62.300 -0.177 0.000 0.841 202 V CB 1.110 32.823 31.823 -0.183 0.000 1.003 202 V HN 0.835 nan 8.190 nan 0.000 0.426 203 A N 3.333 126.083 122.820 -0.116 0.000 2.276 203 A HA 0.644 4.964 4.320 0.000 0.000 0.316 203 A C -0.314 177.224 177.584 -0.076 0.000 1.229 203 A CA -0.392 51.595 52.037 -0.083 0.000 0.851 203 A CB 0.384 19.335 19.000 -0.081 0.000 1.165 203 A HN 0.933 nan 8.150 nan 0.000 0.513 204 H N 4.989 123.968 119.070 -0.153 0.000 2.632 204 H HA 0.274 4.830 4.556 0.000 0.000 0.258 204 H C -2.233 173.031 175.328 -0.106 0.000 1.278 204 H CA -1.744 54.201 56.048 -0.172 0.000 1.352 204 H CB 1.192 30.840 29.762 -0.189 0.000 1.418 204 H HN 0.365 nan 8.280 nan 0.000 0.513 205 P HA -0.271 nan 4.420 nan 0.000 0.222 205 P C 1.382 178.552 177.300 -0.217 0.000 1.157 205 P CA 2.675 65.636 63.100 -0.230 0.000 0.905 205 P CB 0.149 31.714 31.700 -0.226 0.000 0.792 206 A N -0.743 121.841 122.820 -0.394 0.000 2.019 206 A HA -0.157 4.163 4.320 0.000 0.000 0.219 206 A C 2.066 179.673 177.584 0.038 0.000 1.164 206 A CA 2.181 54.116 52.037 -0.170 0.000 0.644 206 A CB -1.227 17.670 19.000 -0.171 0.000 0.805 206 A HN 0.382 nan 8.150 nan 0.000 0.449 207 S N -2.049 113.761 115.700 0.182 0.000 2.554 207 S HA 0.279 4.749 4.470 0.000 0.000 0.226 207 S C 0.494 175.157 174.600 0.105 0.000 0.980 207 S CA 0.647 58.969 58.200 0.204 0.000 0.939 207 S CB -0.332 63.035 63.200 0.277 0.000 0.832 207 S HN 0.704 nan 8.310 nan 0.000 0.486 208 S N 1.670 117.401 115.700 0.053 0.000 3.549 208 S HA -0.146 4.324 4.470 0.000 0.000 0.366 208 S C 0.460 175.074 174.600 0.024 0.000 1.012 208 S CA 1.005 59.216 58.200 0.019 0.000 1.141 208 S CB -2.531 60.678 63.200 0.015 0.000 0.910 208 S HN 1.128 nan 8.310 nan 0.000 0.471 209 T N -2.127 112.450 114.554 0.039 0.000 2.927 209 T HA 0.788 5.138 4.350 0.000 0.000 0.286 209 T C -0.615 174.082 174.700 -0.005 0.000 1.040 209 T CA -0.916 61.195 62.100 0.019 0.000 1.010 209 T CB 2.428 71.310 68.868 0.023 0.000 1.177 209 T HN 0.287 nan 8.240 nan 0.000 0.546 210 K N 1.194 121.578 120.400 -0.026 0.000 2.599 210 K HA 0.365 4.685 4.320 0.000 0.000 0.300 210 K C -1.329 175.237 176.600 -0.057 0.000 1.437 210 K CA -0.526 55.732 56.287 -0.048 0.000 0.989 210 K CB 1.191 33.663 32.500 -0.046 0.000 1.423 210 K HN 0.683 nan 8.250 nan 0.000 0.507 211 V N 1.753 121.624 119.914 -0.072 0.000 2.686 211 V HA 0.461 4.581 4.120 0.000 0.000 0.295 211 V C -0.658 175.380 176.094 -0.093 0.000 1.057 211 V CA 0.295 62.549 62.300 -0.076 0.000 1.012 211 V CB 1.517 33.290 31.823 -0.084 0.000 1.006 211 V HN 0.653 nan 8.190 nan 0.000 0.477 212 D N 3.263 123.618 120.400 -0.075 0.000 2.299 212 D HA 0.721 5.361 4.640 0.000 0.000 0.243 212 D C -0.995 175.267 176.300 -0.065 0.000 0.982 212 D CA -0.311 53.641 54.000 -0.080 0.000 0.924 212 D CB 1.635 42.404 40.800 -0.051 0.000 1.238 212 D HN 0.655 nan 8.370 nan 0.000 0.484 213 K N 1.037 121.397 120.400 -0.066 0.000 2.690 213 K HA 0.239 4.559 4.320 0.000 0.000 0.264 213 K C -1.385 175.226 176.600 0.019 0.000 1.040 213 K CA -0.647 55.627 56.287 -0.022 0.000 0.946 213 K CB 0.869 33.347 32.500 -0.036 0.000 1.268 213 K HN 0.219 nan 8.250 nan 0.000 0.473 214 K N 4.020 124.458 120.400 0.062 0.000 2.295 214 K HA 0.328 4.648 4.320 0.000 0.000 0.270 214 K C -0.328 176.376 176.600 0.175 0.000 1.011 214 K CA -0.367 55.991 56.287 0.119 0.000 0.953 214 K CB 0.531 33.097 32.500 0.110 0.000 0.956 214 K HN 0.512 nan 8.250 nan 0.000 0.477 215 I N 6.425 127.153 120.570 0.262 0.000 2.337 215 I HA 0.155 4.325 4.170 0.000 0.000 0.285 215 I C -0.281 176.156 176.117 0.533 0.000 1.041 215 I CA -0.660 60.838 61.300 0.330 0.000 1.199 215 I CB 0.304 38.466 38.000 0.270 0.000 1.370 215 I HN 0.436 nan 8.210 nan 0.000 0.470 216 V N 5.660 125.817 119.914 0.405 0.000 2.881 216 V HA 0.746 4.866 4.120 0.000 0.000 0.316 216 V C -2.349 173.965 176.094 0.368 0.000 1.070 216 V CA -1.982 60.514 62.300 0.327 0.000 0.976 216 V CB 1.516 33.416 31.823 0.129 0.000 1.038 216 V HN 0.490 nan 8.190 nan 0.000 0.446 217 P HA 0.225 nan 4.420 nan 0.000 0.270 217 P C -0.609 176.770 177.300 0.131 0.000 1.223 217 P CA -0.274 62.931 63.100 0.174 0.000 0.785 217 P CB 0.529 32.157 31.700 -0.120 0.000 0.923 218 R N 1.235 121.818 120.500 0.139 0.000 2.491 218 R HA 0.097 4.437 4.340 0.000 0.000 0.283 218 R C 0.723 177.055 176.300 0.053 0.000 1.072 218 R CA -0.130 56.025 56.100 0.092 0.000 1.048 218 R CB -0.221 30.132 30.300 0.088 0.000 0.983 218 R HN 0.614 nan 8.270 nan 0.000 0.450 219 D N 0.000 120.425 120.400 0.041 0.000 6.856 219 D HA 0.000 4.640 4.640 0.000 0.000 0.175 219 D CA 0.000 54.015 54.000 0.025 0.000 0.868 219 D CB 0.000 40.813 40.800 0.023 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683